1-[1-(3-isopropenylphenyl)-1-methylethyl]-3-[4-[3-[1-(3-isopropenylphenyl)-1-methylethyl]ureidomethyl]benzyl]urea | 634616-03-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[1-(3-isopropenylphenyl)-1-methylethyl]-3-[4-[3-[1-(3-isopropenylphenyl)-1-methylethyl]ureidomethyl]benzyl]urea
• 英文别名: 1-[2-(3-Prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]methyl]phenyl]methyl]urea
• CAS: 634616-03-8
• 化学式: C₃₄H₄₂N₄O₂
• 分子量: 538.733
• InChiKey: PKUJNTIRAMRMQK-UHFFFAOYSA-N

物化性质

• 熔点：
  210-211 °C
• 沸点：
  775.3±60.0 °C(Predicted)
• 密度：
  1.080±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  40
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  82.3
• 氢给体数：
  4
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1,4-苯二甲胺 、 3-异丙烯基-α,α-二甲基苄基异氰酸酯 以 四氢呋喃 为溶剂， 以67%的产率得到1-[1-(3-isopropenylphenyl)-1-methylethyl]-3-[4-[3-[1-(3-isopropenylphenyl)-1-methylethyl]ureidomethyl]benzyl]urea
  参考文献：
  名称：

  A Substructure Approach toward Polymeric Receptors Targeting Dihydrofolate Reductase Inhibitors. 2. Molecularly Imprinted Polymers against Z-l-Glutamic Acid Showing Affinity for Larger Molecules

  摘要：

  The preparation of a molecularly imprinted polymer against N-Z-L-glutamic acid using a novel bis-urea functional monomer is described. The polymer exhibits affinity for the template over N-Z-protected aspartic acid and glycine and, further, is capable of binding larger molecules, e.g., the anti-cancer drug methotrexate, containing the glutamate substructure.

  DOI：

  10.1021/jo034588e

文献信息

• A Substructure Approach toward Polymeric Receptors Targeting Dihydrofolate Reductase Inhibitors. 2. Molecularly Imprinted Polymers against <i>Z</i>-<scp>l</scp>-Glutamic Acid Showing Affinity for Larger Molecules
  作者：Andrew J. Hall、Laura Achilli、Panagiotis Manesiotis、Milena Quaglia、Ersilia De Lorenzi、Börje Sellergren

  DOI：10.1021/jo034588e

  日期：2003.11.1

  The preparation of a molecularly imprinted polymer against N-Z-L-glutamic acid using a novel bis-urea functional monomer is described. The polymer exhibits affinity for the template over N-Z-protected aspartic acid and glycine and, further, is capable of binding larger molecules, e.g., the anti-cancer drug methotrexate, containing the glutamate substructure.